scholarly journals An Evaluation of the Impact of the Amount of Potassium Hydroxide on the Porous Structure Development of Activated Carbons

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2045
Author(s):  
Mirosław Kwiatkowski ◽  
Elżbieta Broniek ◽  
Vanessa Fierro ◽  
Alain Celzard
Keyword(s):  
Density Functional Theory ◽  
Porous Structure ◽  
Potassium Hydroxide ◽  
Density Functional ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Appropriate Technology ◽  
Functional Theory ◽  
Homogeneous Surface ◽  
The Impact

This paper presents the results of an evaluation of the impact of the amount of potassium hydroxide on the obtained porous structure of the activated carbons derived from the shells of pistachios, hazelnuts, and pecans by carbonization and subsequent chemical activation with potassium hydroxide by different adsorption methods: Brunauer–Emmett–Teller, Dubinin–Raduskevich, the new numerical clustering-based adsorption analysis, Quenched Solid Density Functional Theory, and 2D-Non-linear Density Functional Theory for Heterogeneous Surfaces, applied to nitrogen adsorption isotherms at −196 °C. Based on the conducted research, a significant potential for the production of activated carbons from waste materials, such as nut shells, has been demonstrated. All the activated carbons obtained in the present study at the activator/char mass ratio R = 4 exhibited the most developed porous structure, and thus very good adsorption properties. However, activated carbons obtained from pecan shells deserve special attention, as they were characterized by the most homogeneous surface among all the samples analyzed, i.e., by a very desirable feature in most adsorption processes. The paper demonstrates the necessity of using different methods to analyze the porous structure of activated carbons in order to obtain a complete picture of the studied texture. This is because only a full spectrum of information allows for correctly selecting the appropriate technology and conditions for the production of activated carbons dedicated to specific industrial applications. As shown in this work, relying only on the simplest methods of adsorption isotherm analysis can lead to erroneous conclusions due to lack of complete information on the analyzed porous structure. This work thus also explains how and why the usual characterizations of the porous structure of activated carbons derived from lignocellulosic biomass should not be taken at face value. On the contrary, it is advisable to cross reference several models to get a precise idea of the adsorbent properties of these materials, and therefore to propose the most suitable production technology, as well as the conditions of the preparation process.

scholarly journals An Evaluation of the Reliability of the Results Obtained by the LBET, QSDFT, BET, and DR Methods for the Analysis of the Porous Structure of Activated Carbons

Materials ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 3929 ◽  
Author(s):  
Mirosław Kwiatkowski ◽  
Elżbieta Broniek
Keyword(s):  
Structural Analysis ◽  
Porous Structure ◽  
Adsorption Isotherms ◽  
Density Functional ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Adsorbed Layer ◽  
Adsorptive Capacity ◽  
Mass Ratio ◽  
The Impact

This paper presents the results of an analysis of the impact of the activator to the product of carbonized materials mass ratio on the porous structure of activated carbons prepared from mahogany, ebony, and hornbeam wood by carbonization and chemical activation with potassium hydroxide. The analyses were carried out on nitrogen adsorption isotherms using the Brunauer–Emmett–Teller (BET), Dubinin-Radushkevitch (DR), and Quenched Solid Density Functional Theory (QSDFT) methods, as well as the numerical clustering-based adsorption analysis (LBET) method. The activated carbons with the best adsorption properties and homogeneous surfaces were prepared at a mass ratio of R = 3. The analyses suggest the significant potential of producing adsorbents characterized by a large surface area and adsorptive capacity from raw materials such as mahogany, ebony, and hornbeam wood. The analyses in question also included an evaluation of the usability and reliability of the results obtained with the employed methods of structural analysis. Particular focus was placed on the limitations of adsorption models and on critically analyzing the output data. Our study shows the unique advantages of the LBET method compared to the other methods used. The LBET method allowed us, for example, to determine the degree of heterogeneity of the surface of the studied activated carbons and the shape of the clusters of adsorbate molecules formed in the pores of the studied material, as well as obtain information about the distribution of adsorption energy on the first adsorbed layer. This study also demonstrates the limitations of the methods used and the necessity to use LBET and QSDFT methods simultaneously for porous structural analysis. The simultaneous analysis of the adsorption isotherms via the LBET and the QSDFT methods makes it possible to choose the optimal preparation conditions while considering the properties of the original raw material. The analyses also suggest the complementary character of the employed methods and the scope of the useful and reliable information that can be obtained with these methods.

scholarly journals Computer Analysis of the Effect of Activation Temperature on the Microporous Structure Development of Activated Carbon Derived from Common Polypody

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 2951
Author(s):  
Mirosław Kwiatkowski ◽  
Jarosław Serafin ◽  
Andy M. Booth ◽  
Beata Michalkiewicz
Keyword(s):  
Activated Carbon ◽  
Porous Structure ◽  
Computer Analysis ◽  
Density Functional ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Geometrical Parameters ◽  
Activation Process ◽  
Microporous Structure ◽  
Activation Temperature

This paper presents the results of a computer analysis of the effect of activation process temperature on the development of the microporous structure of activated carbon derived from the leaves of common polypody (Polypodium vulgare) via chemical activation with phosphoric acid (H3PO4) at activation temperatures of 700, 800, and 900 °C. An unconventional approach to porous structure analysis, using the new numerical clustering-based adsorption analysis (LBET) method together with the implemented unique gas state equation, was used in this study. The LBET method is based on unique mathematical models that take into account, in addition to surface heterogeneity, the possibility of molecule clusters branching and the geometric and energy limitations of adsorbate cluster formation. It enabled us to determine a set of parameters comprehensively and reliably describing the porous structure of carbon material on the basis of the determined adsorption isotherm. Porous structure analyses using the LBET method were based on nitrogen (N2), carbon dioxide (CO2), and methane (CH4) adsorption isotherms determined for individual activated carbon. The analyses carried out showed the highest CO2 adsorption capacity for activated carbon obtained was at an activation temperature of 900 °C, a value only slightly higher than that obtained for activated carbon prepared at 700 °C, but the values of geometrical parameters determined for these activated carbons showed significant differences. The results of the analyses obtained with the LBET method were also compared with the results of iodine number analysis and the results obtained with the Brunauer–Emmett–Teller (BET), Dubinin–Radushkevich (DR), and quenched solid density functional theory (QSDFT) methods, demonstrating their complementarity.

scholarly journals Computer Analysis of the Porous Structure of Activated Carbons Derived from Various Biomass Materials by Chemical Activation

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4121
Author(s):  
Mirosław Kwiatkowski ◽  
Elżbieta Broniek
Keyword(s):  
Porous Structure ◽  
Adsorption Isotherms ◽  
Computer Analysis ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Adsorbed Layer ◽  
Dry Mass ◽  
Mass Ratio ◽  
Adsorption Volume ◽  
Homogeneous Surface

In this study, the preparation of activated carbons from various materials of biomass origin by activation with potassium hydroxide and a comprehensive computer analysis of their porous structure and adsorption properties based on benzene (C6H6) adsorption isotherms were carried out. In particular, the influence of the mass ratio of the activator’s dry mass to the char mass on the formation of the microporous structure of the obtained activated carbons was analysed. The summary of the analyses carried out based on benzene adsorption isotherms begged the conclusion that activated carbon with a maximum adsorption volume in the first adsorbed layer and homogeneous surface can be obtained from ebony wood at a mass ratio of the activator to the char of R = 3. The obtained results confirmed the superiority of the new numerical-clustering-based adsorption analysis (LBET) method over simple methods of porous structure analysis, such as the Brunauer–Emmett–Teller (BET) and Dubinin–Raduskevich (DR) methods. The LBET method is particularly useful in the evaluation of the influence of the methods and conditions of production of activated carbons on the formation of their porous structure. This method, together with an appropriate economic analysis, can help in the precise selection of methods and conditions for the process of obtaining activated carbons at specific manufacturing costs, and thus makes it possible to obtain materials that can successfully compete with those of other technologies used in industrial practice and everyday life.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

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